Gaussian Process Regression for Mapping Free EnergyLandscape of Mg²⁺-Cl⁻ Ion Pairing in Aqueous Solution: Molecular Insights and Computational Efficiency

Free energy landscapes are pivotal for understanding molecular interactions in solution, yet their reconstruction in complex systems remains computationally demanding. In this study, we integrated Gaussian process regression (GPR) with well-tempered metadynamics (WT-MTD) to efficiently map the free...

Бүрэн тодорхойлолт

Номзүйн дэлгэрэнгүй

Үндсэн зохиолч:	Wasut Pornpatcharapong
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	MDPI AG 2025-06-01
Цуврал:	Molecules
Нөхцлүүд:	machine learning GPR molecular dynamics free energy metadynamics enhanced sampling
Онлайн хандалт:	https://www.mdpi.com/1420-3049/30/12/2595
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!